N-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene

C39H59F2N3O2S — CID 165143528

IUPACN-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene
SMILESC/C=C(\C)C(=O)N1CCc2c(C(=O)NC3=CC(C(C)(C)C)=NC3)csc2C1.CCC(C)(F)F.CCC(C)=C(C)/C=C\C=C/C(C)CC
InChIInChI=1S/C21H27N3O2S.C14H24.C4H8F2/c1-6-13(2)20(26)24-8-7-15-16(12-27-17(15)11-24)19(25)23-14-9-18(22-10-14)21(3,4)5;1-6-12(3)10-8-9-11-14(5)13(4)7-2;1-3-4(2,5)6/h6,9,12H,7-8,10-11H2,1-5H3,(H,23,25);8-12H,6-7H2,1-5H3;3H2,1-2H3/b13-6+;10-8-,11-9-,14-13?;
InChIKeyIELDVIIUXBHQCJ-RBHYXRMHSA-N
MW671.98 g/mol
LogP10.66
Rot. Bonds9

About N-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene

N-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene (PubChem CID 165143528) has the molecular formula C39H59F2N3O2S and a molecular weight of 671.98 g/mol. Its IUPAC name is N-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene.

Molecular Properties

Compound NameN-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene
PubChem CID165143528
Molecular FormulaC39H59F2N3O2S
Molecular Weight671.98 g/mol
Exact Mass671.43
IUPAC NameN-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene
SMILESC/C=C(\C)C(=O)N1CCc2c(C(=O)NC3=CC(C(C)(C)C)=NC3)csc2C1.CCC(C)(F)F.CCC(C)=C(C)/C=C\C=C/C(C)CC
InChIInChI=1S/C21H27N3O2S.C14H24.C4H8F2/c1-6-13(2)20(26)24-8-7-15-16(12-27-17(15)11-24)19(25)23-14-9-18(22-10-14)21(3,4)5;1-6-12(3)10-8-9-11-14(5)13(4)7-2;1-3-4(2,5)6/h6,9,12H,7-8,10-11H2,1-5H3,(H,23,25);8-12H,6-7H2,1-5H3;3H2,1-2H3/b13-6+;10-8-,11-9-,14-13?;
InChIKeyIELDVIIUXBHQCJ-RBHYXRMHSA-N
XLogP10.66
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.98
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene with MolForge

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Related Compounds

(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;N-[3-ethyl-5-(trifluoromethyl)phenyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;N-methyl-N-propylpropan-1-amine;propane
CID 165143562
2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165143489
(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one
CID 165143267
N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165143125
tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 170560773
tert-butyl 3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 165143174
3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
CID 174186112
6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl chloride
CID 82341872
tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 165143284
(Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one
CID 165143740
6-[(2-aminopyrimidin-5-yl)methyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165142866
N-[5-(1,1-difluoroethyl)-3-pyridinyl]-6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 170560748

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene?
The IUPAC name of N-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene (CID 165143528) is N-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene.
What is the SMILES notation for N-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene?
The canonical SMILES for N-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene is C/C=C(\C)C(=O)N1CCc2c(C(=O)NC3=CC(C(C)(C)C)=NC3)csc2C1.CCC(C)(F)F.CCC(C)=C(C)/C=C\C=C/C(C)CC.
What is the InChIKey of N-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene?
The InChIKey is IELDVIIUXBHQCJ-RBHYXRMHSA-N. The full InChI is InChI=1S/C21H27N3O2S.C14H24.C4H8F2/c1-6-13(2)20(26)24-8-7-15-16(12-27-17(15)11-24)19(25)23-14-9-18(22-10-14)21(3,4)5;1-6-12(3)10-8-9-11-14(5)13(4)7-2;1-3-4(2,5)6/h6,9,12H,7-8,10-11H2,1-5H3,(H,23,25);8-12H,6-7H2,1-5H3;3H2,1-2H3/b13-6+;10-8-,11-9-,14-13?;.
What are the key properties of N-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene?
N-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene has a molecular weight of 671.98 g/mol, XLogP of 10.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene is sourced from PubChem (CID 165143528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).